3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde

C19H25NO — CID 54219494

IUPAC3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde
SMILESCCN(CC=CC#CC(C)(C)C)Cc1cccc(C=O)c1
InChIInChI=1S/C19H25NO/c1-5-20(13-8-6-7-12-19(2,3)4)15-17-10-9-11-18(14-17)16-21/h6,8-11,14,16H,5,13,15H2,1-4H3
InChIKeyQBOHGSHMAPDGDE-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.93
Rot. Bonds6

About 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde

3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde (PubChem CID 54219494) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde
PubChem CID54219494
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde
SMILESCCN(CC=CC#CC(C)(C)C)Cc1cccc(C=O)c1
InChIInChI=1S/C19H25NO/c1-5-20(13-8-6-7-12-19(2,3)4)15-17-10-9-11-18(14-17)16-21/h6,8-11,14,16H,5,13,15H2,1-4H3
InChIKeyQBOHGSHMAPDGDE-UHFFFAOYSA-N
XLogP3.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde?
The IUPAC name of 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde (CID 54219494) is 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde.
What is the SMILES notation for 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde?
The canonical SMILES for 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde is CCN(CC=CC#CC(C)(C)C)Cc1cccc(C=O)c1.
What is the InChIKey of 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde?
The InChIKey is QBOHGSHMAPDGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO/c1-5-20(13-8-6-7-12-19(2,3)4)15-17-10-9-11-18(14-17)16-21/h6,8-11,14,16H,5,13,15H2,1-4H3.
What are the key properties of 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde?
3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde has a molecular weight of 283.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]benzaldehyde is sourced from PubChem (CID 54219494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).